2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid

C18H13F3N2O5 — CID 162646726

IUPAC2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCOc2ccccc2C(F)(F)F)cc1O
InChIInChI=1S/C18H13F3N2O5/c19-18(20,21)12-5-1-2-6-14(12)28-7-3-4-11-8-13(24)16(22-9-11)17(27)23-10-15(25)26/h1-2,5-6,8-9,24H,7,10H2,(H,23,27)(H,25,26)
InChIKeyAMZJZZDNUVDOSR-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.05
Rot. Bonds5

About 2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid

2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 162646726) has the molecular formula C18H13F3N2O5 and a molecular weight of 394.31 g/mol. Its IUPAC name is 2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
PubChem CID162646726
Molecular FormulaC18H13F3N2O5
Molecular Weight394.31 g/mol
Exact Mass394.08
IUPAC Name2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(C#CCOc2ccccc2C(F)(F)F)cc1O
InChIInChI=1S/C18H13F3N2O5/c19-18(20,21)12-5-1-2-6-14(12)28-7-3-4-11-8-13(24)16(22-9-11)17(27)23-10-15(25)26/h1-2,5-6,8-9,24H,7,10H2,(H,23,27)(H,25,26)
InChIKeyAMZJZZDNUVDOSR-UHFFFAOYSA-N
XLogP2.05
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid (CID 162646726) is 2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc(C#CCOc2ccccc2C(F)(F)F)cc1O.
What is the InChIKey of 2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is AMZJZZDNUVDOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O5/c19-18(20,21)12-5-1-2-6-14(12)28-7-3-4-11-8-13(24)16(22-9-11)17(27)23-10-15(25)26/h1-2,5-6,8-9,24H,7,10H2,(H,23,27)(H,25,26).
What are the key properties of 2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid?
2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 394.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 162646726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).